3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 309203
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c12c(=O)[nH]cnc1CCNCC2
• Canonical SMILES: O=c1[nH]cnc2c1CCNCC2
• InChI: InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
• InChIKey: IQNFPZIIHKFPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

Database IDs

• CAS Number: 46001-09-6
• MDL Number: MFCD12755767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2802935
• LogD (pH = 7.4): -3.2625623
• Log P: -1.8007841
• Molar Refractivity: 46.145 cm^3
• Polarizability: 17.239801 Å^3
• Polar Surface Area: 53.49 Å^2